LAMMPS (18 Feb 2013)
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx

units		real

atom_style	charge
read_data	data.rdx
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 2 by 2 MPI processor grid
  21 atoms

pair_style      reax/c control.reax_c.rdx
pair_coeff      * * ffield.reax 1 2 3 4

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	1.0

#dump		1 all atom 10 dump.reaxc.rdx

#dump		1 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

run		100
Memory usage per processor = 3.59594 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq 
       0            0   -1884.3081   -1884.3081     27186.18   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79953            0    168.88418 
      10    1288.6116   -1989.6644   -1912.8422   -19456.353   -2734.6769    -15.60722    0.2017796            0    54.629557     3.125229     -77.7067            0    14.933901   -5.8108542    843.92073   -180.43321            0    107.75934 
      20    538.95822   -1942.7037   -1910.5731   -10725.635   -2803.7394    7.9078291  0.077926697            0    81.610051   0.22951943   -57.557107            0    30.331207   -10.178049     878.9901   -159.68963            0    89.313877 
      30    463.09523   -1933.5765   -1905.9685   -33255.535    -2749.859   -8.0154756  0.027628846            0    81.627404   0.11972406   -50.262287            0    20.820307   -9.6327017    851.88715   -149.49499            0    79.205722 
      40    885.49345   -1958.9125   -1906.1228   -4814.6579   -2795.6439    9.1506373    0.1374749            0    70.948017   0.24360495   -57.862671            0    19.076505   -11.141215    873.73891   -159.99392            0    92.434084 
      50    861.16061   -1954.4602   -1903.1211   -1896.7508   -2784.8451    3.8270211   0.15793303            0    79.851614    3.3492088    -78.06613            0    32.628946   -7.9565395    872.81855   -190.98572            0       114.76 
      60    1167.7828   -1971.8434   -1902.2247   -3482.8488   -2705.8638   -17.121551     0.227491            0    44.507677    7.8559987   -74.789014            0    16.256493   -4.6046659    835.83066   -188.33693            0    114.19417 
      70    1439.9917   -1989.3026   -1903.4558    23846.315   -2890.7893    31.958613   0.26671709            0     85.75826    3.1804345   -71.002976            0    24.357232   -10.311269    905.86798     -175.385            0    106.79673 
      80    502.39502    -1930.755   -1900.8041    -20356.14    -2703.813   -18.662112   0.11286018            0    99.803696    2.0329323   -76.171277            0    19.237208   -6.2787216    826.47527   -166.03126            0    92.539416 
      90    749.07195   -1946.9842   -1902.3273    17798.308   -2863.7576    42.068592   0.24338053            0     96.18133    0.9618479   -69.955394            0    24.615347    -11.58276    903.68813   -190.13817            0    120.69115 
     100     1109.687   -1968.5881   -1902.4328   -4490.0888   -2755.9001   -7.1221876   0.21757676            0    61.805736     7.082699   -75.645404            0    20.115587   -6.2372974    863.56536   -198.56966            0    122.09956 
Loop time of 0.236897 on 4 procs for 100 steps with 21 atoms

Pair  time (%) = 0.172669 (72.8878)
Neigh time (%) = 0.00515354 (2.17543)
Comm  time (%) = 0.00553721 (2.33739)
Outpt time (%) = 0.000409842 (0.173004)
Other time (%) = 0.0531276 (22.4264)

Nlocal:    5.25 ave 15 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    355.5 ave 432 max 282 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    298.75 ave 822 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 1195
Ave neighs/atom = 56.9048
Neighbor list builds = 10
Dangerous builds = 0
